NCID-ZINC05022922

MMsINC code: MMs02429113

• Type: Neutral
• Formula: C₂₈H₃₂N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C28H32N4O5/c1-28(2,3)37-27(35)32-23(13-17-15-29-21-11-7-5-9-19(17)21)25(33)31-24(26(34)36-4)14-18-16-30-22-12-8-6-10-20(18)22/h5-12,15-16,23-24,29-30H,13-14H2,1-4H3,(H,31,33)(H,32,35)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=111.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.587 g/mol
• logS: -5.64084
• SlogP: 3.98544
• Reactive groups: 0

Topological Properties

• Globularity: 0.284433
• Sterimol/B1: 2.47091
• Sterimol/B2: 5.24765
• Sterimol/B3: 7.39946
• Sterimol/B4: 12.6413
• Sterimol/L: 15.7017

Surface and Volume Properties

• Accessible surface: 821.328
• Positive charged surface: 529.502
• Negative charged surface: 284.797
• Volume: 486.125
• Hydrophobic surface: 612.054
• Hydrophilic surface: 209.274

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0